2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase编号: 419285
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(CN(C(=O)Nc2cc(C(=O)N(C)C)c(cc2)Cl)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)C(=O)N(C)C)Cl)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21ClN4O3/c1-10-14(11(2)25-20-10)9-22(5)17(24)19-12-6-7-15(18)13(8-12)16(23)21(3)4/h6-8H,9H2,1-5H3,(H,19,24)
• InChIKey: ULRMGPWNUCLUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• IUPAC传统名: 2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• 别名: 2-chloro-5-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.091905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6467073
• LogD (pH = 7.4): 1.6467485
• Log P: 1.6467499
• 摩尔折射率: 98.8635 cm^3
• 极化性: 35.77555 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.13
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4